2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid

C12H16N2O6S — CID 43631147

IUPAC2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-2-3-11(12(15)16)13-21(19,20)8-9-4-6-10(7-5-9)14(17)18/h4-7,11,13H,2-3,8H2,1H3,(H,15,16)
InChIKeyJTFYZYJSXVSFDG-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.27
Rot. Bonds8

About 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid

2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid (PubChem CID 43631147) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
PubChem CID43631147
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-2-3-11(12(15)16)13-21(19,20)8-9-4-6-10(7-5-9)14(17)18/h4-7,11,13H,2-3,8H2,1H3,(H,15,16)
InChIKeyJTFYZYJSXVSFDG-UHFFFAOYSA-N
XLogP1.27
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
CID 106898730
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61243869
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
CID 115650531
2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 167887981
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058242
2-[(4-nitrophenyl)methylsulfonylamino]oxyacetic acid
CID 63915357

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid (CID 43631147) is 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid is CCCC(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid?
The InChIKey is JTFYZYJSXVSFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-2-3-11(12(15)16)13-21(19,20)8-9-4-6-10(7-5-9)14(17)18/h4-7,11,13H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid?
2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid has a molecular weight of 316.33 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid is sourced from PubChem (CID 43631147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).